ethyl 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetate

• ChemBase ID: 115749
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c12=NCCn1c(CC(=O)OCC)cs2
• Canonical SMILES: CCOC(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C9H12N2O2S/c1-2-13-8(12)5-7-6-14-9-10-3-4-11(7)9/h6H,2-5H2,1H3
• InChIKey: IWXSEVRNVJJFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetate
• Synonyms: ethyl 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetate hydrochloride

Database IDs

• MDL Number: MFCD00828716
• PubChem SID: 162100682
• PubChem CID: 365869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16575252
• LogD (pH = 7.4): 0.43580425
• Log P: 0.4529276
• Molar Refractivity: 56.5832 cm^3
• Polarizability: 21.359236 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.098

Product Information

• Purity: 95+%
• Salt Data: HCl